On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methods

The aim of this work is to investigate polymer··· substrate interactions for a polymer nanocomposite material: poly(ethylene oxide) (PEO) confined in graphite oxide (GO). Six discrete and simplified models (one for PEO and five for GO) have been chosen in order to reproduce the most likely PEO···GO...

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Detalles Bibliográficos
Autores: García-Yoldi, Íñigo, Álvarez González, Fernando, Colmenero de León, Juan
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2013
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/102238
Acceso en línea:http://hdl.handle.net/10261/102238
Access Level:acceso abierto
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spelling On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methodsGarcía-Yoldi, ÍñigoÁlvarez González, FernandoColmenero de León, JuanThe aim of this work is to investigate polymer··· substrate interactions for a polymer nanocomposite material: poly(ethylene oxide) (PEO) confined in graphite oxide (GO). Six discrete and simplified models (one for PEO and five for GO) have been chosen in order to reproduce the most likely PEO···GO interactions. Twelve potential interaction energy curves have been built using the models and curve minima have been optimized using the 2nd order Møller-Plesset perturbation theory (MP2)/6-31+G(d) method. The intermolecular interactions have been analyzed in terms of distances, stabilities, and bond critical points properties revealing several dispersion assisted π-interactions and the most stable hydrogen bond interaction between the hydrogen of the GO hydroxyl groups and the oxygen of the PEO. MP2 results have been compared with five density functionals developed by Truhlar and Zhao (M05, M05-2X, M05-2X, M06-HF, and M06-L). © 2013 American Institute of Physics.Financial support from the projects MAT2007-63681 and IT-436-07(GV) is acknowledged.Peer ReviewedAmerican Institute of PhysicsMinisterio de Educación y Ciencia (España)2014201420132014info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/102238reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1063/1.4790169info:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1022382026-05-22T06:33:51Z
dc.title.none.fl_str_mv On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methods
title On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methods
spellingShingle On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methods
García-Yoldi, Íñigo
title_short On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methods
title_full On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methods
title_fullStr On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methods
title_full_unstemmed On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methods
title_sort On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methods
dc.creator.none.fl_str_mv García-Yoldi, Íñigo
Álvarez González, Fernando
Colmenero de León, Juan
author García-Yoldi, Íñigo
author_facet García-Yoldi, Íñigo
Álvarez González, Fernando
Colmenero de León, Juan
author_role author
author2 Álvarez González, Fernando
Colmenero de León, Juan
author2_role author
author
dc.contributor.none.fl_str_mv Ministerio de Educación y Ciencia (España)
description The aim of this work is to investigate polymer··· substrate interactions for a polymer nanocomposite material: poly(ethylene oxide) (PEO) confined in graphite oxide (GO). Six discrete and simplified models (one for PEO and five for GO) have been chosen in order to reproduce the most likely PEO···GO interactions. Twelve potential interaction energy curves have been built using the models and curve minima have been optimized using the 2nd order Møller-Plesset perturbation theory (MP2)/6-31+G(d) method. The intermolecular interactions have been analyzed in terms of distances, stabilities, and bond critical points properties revealing several dispersion assisted π-interactions and the most stable hydrogen bond interaction between the hydrogen of the GO hydroxyl groups and the oxygen of the PEO. MP2 results have been compared with five density functionals developed by Truhlar and Zhao (M05, M05-2X, M05-2X, M06-HF, and M06-L). © 2013 American Institute of Physics.
publishDate 2013
dc.date.none.fl_str_mv 2013
2014
2014
2014
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/102238
url http://hdl.handle.net/10261/102238
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1063/1.4790169
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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